5-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine

C12H22F3NO — CID 103148733

IUPAC5-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine
SMILESCCCNC(C=C(C)C)CCOCC(F)(F)F
InChIInChI=1S/C12H22F3NO/c1-4-6-16-11(8-10(2)3)5-7-17-9-12(13,14)15/h8,11,16H,4-7,9H2,1-3H3
InChIKeyPUDUCIWEEPHKIN-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.29
Rot. Bonds8

About 5-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine

5-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine (PubChem CID 103148733) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is 5-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine.

Molecular Properties

Compound Name5-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine
PubChem CID103148733
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name5-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine
SMILESCCCNC(C=C(C)C)CCOCC(F)(F)F
InChIInChI=1S/C12H22F3NO/c1-4-6-16-11(8-10(2)3)5-7-17-9-12(13,14)15/h8,11,16H,4-7,9H2,1-3H3
InChIKeyPUDUCIWEEPHKIN-UHFFFAOYSA-N
XLogP3.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S)-N-ethyl-3-fluoro-4-methyl-6-(2-methylpropoxy)cyclohepta-2,5-dien-1-amine
CID 174078155
5-Methyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine
CID 103148083
N-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-amine
CID 103148280
N,2-dimethyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-amine
CID 103148287
N,5-dimethyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine
CID 103148352
N-ethyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-amine
CID 103148517
N-ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-amine
CID 103148523
N-ethyl-5-methyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine
CID 103148571
N-propyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-amine
CID 103148691
2-methyl-N-propyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-amine
CID 103148695
1-(2,2-Difluoroethoxy)-5-methylhex-4-en-3-amine
CID 103148966
5-(2,2-difluoroethoxy)-N-methylpent-1-en-3-amine
CID 103149207

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine?
The IUPAC name of 5-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine (CID 103148733) is 5-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine.
What is the SMILES notation for 5-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine?
The canonical SMILES for 5-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine is CCCNC(C=C(C)C)CCOCC(F)(F)F.
What is the InChIKey of 5-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine?
The InChIKey is PUDUCIWEEPHKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-4-6-16-11(8-10(2)3)5-7-17-9-12(13,14)15/h8,11,16H,4-7,9H2,1-3H3.
What are the key properties of 5-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine?
5-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine has a molecular weight of 253.31 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine is sourced from PubChem (CID 103148733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).